2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile

C14H24N2O — CID 141061071

IUPAC2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile
SMILESCC(C)CCC(C#N)OC(C#N)CCC(C)C
InChIInChI=1S/C14H24N2O/c1-11(2)5-7-13(9-15)17-14(10-16)8-6-12(3)4/h11-14H,5-8H2,1-4H3
InChIKeyLFPLHHJLZUWSAE-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.66
Rot. Bonds8

About 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile

2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile (PubChem CID 141061071) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile.

Molecular Properties

Compound Name2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile
PubChem CID141061071
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile
SMILESCC(C)CCC(C#N)OC(C#N)CCC(C)C
InChIInChI=1S/C14H24N2O/c1-11(2)5-7-13(9-15)17-14(10-16)8-6-12(3)4/h11-14H,5-8H2,1-4H3
InChIKeyLFPLHHJLZUWSAE-UHFFFAOYSA-N
XLogP3.66
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile?
The IUPAC name of 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile (CID 141061071) is 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile.
What is the SMILES notation for 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile?
The canonical SMILES for 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile is CC(C)CCC(C#N)OC(C#N)CCC(C)C.
What is the InChIKey of 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile?
The InChIKey is LFPLHHJLZUWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11(2)5-7-13(9-15)17-14(10-16)8-6-12(3)4/h11-14H,5-8H2,1-4H3.
What are the key properties of 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile?
2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile has a molecular weight of 236.36 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-4-methylpentoxy)-5-methylhexanenitrile is sourced from PubChem (CID 141061071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).